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coarse-graining
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cgnet
learning coarse-grained force fields
BSD 3-Clause "New" or "Revised" License
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[WIP] accommodating embeddings
#104
brookehus
closed
5 years ago
11
cuda mounting/dismounting
#103
nec4
closed
5 years ago
6
doc changes
#102
brookehus
closed
5 years ago
3
Feature fix
#101
nec4
closed
5 years ago
2
stanford email going out of business
#100
brookehus
closed
5 years ago
0
converted simulation loop to full torch
#99
nec4
closed
5 years ago
4
SchNet workflow bugs
#98
Dom1L
closed
5 years ago
11
no binary files in commits
#97
brookehus
closed
5 years ago
2
Angle fix
#96
brookehus
closed
5 years ago
6
Make "prior-only" variables/connection
#95
nec4
opened
5 years ago
4
histogram intersection fix
#94
brookehus
closed
5 years ago
5
make get_neighors agonstic to torch vs. numpy
#93
brookehus
closed
5 years ago
7
Feature combiner
#92
nec4
closed
5 years ago
14
Simple neighbor list implementation for Schnet
#91
Dom1L
closed
5 years ago
4
added devtool bullet point about pulling from master
#90
brookehus
closed
5 years ago
0
Schnetfeature distances
#89
nec4
closed
5 years ago
3
wrapping weight init in torch.no_grad() block
#88
nec4
closed
5 years ago
1
custom GeometryStatistics bug fix
#87
brookehus
closed
5 years ago
4
Fixed cust_dih NameError and _pair_order AttributeError
#86
nec4
closed
5 years ago
3
Custom feature bugs
#85
nec4
closed
5 years ago
1
Incorporation of the schnet tools into SchnetFeature
#84
Dom1L
closed
5 years ago
22
changed n_examples to n_frames in documentation
#83
brookehus
closed
5 years ago
0
moved redundant dist calculations to feature/geometry
#82
brookehus
closed
5 years ago
0
use n_frames everywhere
#81
brookehus
closed
5 years ago
4
Schnet implementation
#80
brookehus
closed
5 years ago
7
Suggestion for the Schnetblock and future integration of Schnet
#79
Dom1L
closed
5 years ago
8
Wrapping Schnet Tools
#78
nec4
closed
5 years ago
4
Weight initializations should be wrapped in torch.no_grad() block
#77
nec4
closed
5 years ago
1
Cuda device fix
#76
Dom1L
closed
5 years ago
2
Start of aesthetic fixing (tests only)
#75
brookehus
closed
5 years ago
15
cuda for several GPUs
#74
euhruska
closed
5 years ago
4
updated example notebook (for custom feats)
#73
nec4
closed
5 years ago
7
Activation function in last filter layer in Schnet
#72
Dom1L
closed
5 years ago
6
fixed prior init arguments
#71
nec4
closed
5 years ago
3
Tracking activation and weight histograms over training epochs
#70
nec4
closed
4 years ago
5
removed inplace operation in prior additions for CGnet.forward()
#69
nec4
closed
5 years ago
0
Aesthetic cleanup
#68
brookehus
closed
5 years ago
5
escape slashes in docs
#67
brookehus
closed
5 years ago
2
fix example notebook
#66
brookehus
closed
5 years ago
2
Lipschitz mask
#65
nec4
closed
5 years ago
4
dataset returning a dictionary instead of fixed tuple
#64
euhruska
closed
5 years ago
3
activation setting error
#63
euhruska
closed
5 years ago
6
Get certain features
#62
brookehus
closed
5 years ago
8
Simplifying prior stuff 2
#61
brookehus
closed
5 years ago
8
Simplifying prior index callbacks and interfacing with custom features
#60
nec4
closed
5 years ago
9
Dealing with order, and more tests
#59
brookehus
closed
5 years ago
2
Custom features!
#58
brookehus
closed
5 years ago
11
made hyperparameters in example notebook easier to tune
#57
brookehus
closed
5 years ago
1
suggestions for get-idx
#56
brookehus
closed
5 years ago
6
Compute index mapping from non-redundant to redundant distance representations
#55
nec4
closed
5 years ago
4
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